methylsulfanylcarbothioylphosphonic acid

C2H5O3PS2 — CID 86733126

IUPACmethylsulfanylcarbothioylphosphonic acid
SMILESCSC(=S)P(=O)(O)O
InChIInChI=1S/C2H5O3PS2/c1-8-2(7)6(3,4)5/h1H3,(H2,3,4,5)
InChIKeyIPGITYKRWRJGLY-UHFFFAOYSA-N
MW172.17 g/mol
LogP0.81
Rot. Bonds1

About methylsulfanylcarbothioylphosphonic acid

methylsulfanylcarbothioylphosphonic acid (PubChem CID 86733126) has the molecular formula C2H5O3PS2 and a molecular weight of 172.17 g/mol. Its IUPAC name is methylsulfanylcarbothioylphosphonic acid.

Molecular Properties

Compound Namemethylsulfanylcarbothioylphosphonic acid
PubChem CID86733126
Molecular FormulaC2H5O3PS2
Molecular Weight172.17 g/mol
Exact Mass171.94
IUPAC Namemethylsulfanylcarbothioylphosphonic acid
SMILESCSC(=S)P(=O)(O)O
InChIInChI=1S/C2H5O3PS2/c1-8-2(7)6(3,4)5/h1H3,(H2,3,4,5)
InChIKeyIPGITYKRWRJGLY-UHFFFAOYSA-N
XLogP0.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylcarbothioylphosphonic acid?
The IUPAC name of methylsulfanylcarbothioylphosphonic acid (CID 86733126) is methylsulfanylcarbothioylphosphonic acid.
What is the SMILES notation for methylsulfanylcarbothioylphosphonic acid?
The canonical SMILES for methylsulfanylcarbothioylphosphonic acid is CSC(=S)P(=O)(O)O.
What is the InChIKey of methylsulfanylcarbothioylphosphonic acid?
The InChIKey is IPGITYKRWRJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5O3PS2/c1-8-2(7)6(3,4)5/h1H3,(H2,3,4,5).
What are the key properties of methylsulfanylcarbothioylphosphonic acid?
methylsulfanylcarbothioylphosphonic acid has a molecular weight of 172.17 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylcarbothioylphosphonic acid is sourced from PubChem (CID 86733126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).